Electron-phonon coupling, bipolar effects, and thermoelectric performance of the CuSbS monolayer

• Published in: Physical chemistry chemical physics : PCCP Vol. 25; no. 17; pp. 12125 - 12133
• Main Authors: Chen, Ao-Dong, Yang, Chuan-Lu, Wang, Mei-Shan, Ma, Xiao-Guang
• Format: Journal Article
• Published: 03.05.2023
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d3cp00087g

The thermoelectric performance of the CuSbS 2 monolayer is determined using the relaxation times obtained from electron-phonon coupling calculations and the transport properties of phonons and electrons. Based on the fully relaxed structure, the lattice thermal conductivity and the electronic transport coefficients are evaluated by solving the Boltzmann transport equation for phonons and electrons under relaxation time approximation, respectively. The tendencies of the transport coefficients depending on the carrier concentrations and temperatures are studied to understand the thermoelectric performance. Based on the bipolar effect, the transport coefficients and intrinsic carrier concentrations, we determined the dimensionless figure of merit ZT in the 300-800 K range. The results demonstrate that the CuSbS 2 monolayer should be an p-type semiconductor, and the maximum ZT of 1.36 is obtained, indicating that the monolayer is a good candidate for high-temperature thermoelectric devices. Substantial bipolar effects are observed, and the ones in the x -direction are stronger in comparison to those in the y -direction, which is responsible for the smaller ZT in the x -direction. The thermoelectric performance of the CuSbS 2 monolayer is determined using the relaxation times obtained from electron-phonon coupling calculations and the transport properties of phonons and electrons.